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Purine

Athanor · official

C5H4N4 · 120.11 g/mol

IUPAC name: 7H-purine

Also called 9H-purine, imidazopyrimidine, adenine scaffold, guanine scaffold

RingsNucleic acid parts
Open in Athanor
The structure of Purine
Drawn from its SMILES with RDKit

Names and identifiers

IUPAC name
7H-purine
Synonyms
9H-purine, imidazopyrimidine, adenine scaffold
+ 37 more

guanine scaffold, 7H-Purine, 1H-Purine, beta-Purine, Purine base, NSC-753, W60KTZ3IZY, CHEBI:17258, CHEBI:35586, NSC753, DTXSID5074470, CHEBI:35589, RefChem:870371, DTXCID1033539, CHEBI:35584, 204-421-2, 9H-Purine, Isopurine, Imidazo(4,5-d)pyrimidine, 7H-Imidazo(4,5-d)pyrimidine, 3H-purine, 7H-Purine (9CI), NSC 753, 9H-Purine (VAN), 3,5,7-TRIAZAINDOLE, MFCD00079221, 6H-Imidazo(4,5-d)pyrimidine, purine-ring, UNII-W60KTZ3IZY, .beta.-Purine, X 128, EINECS 204-421-2, 6H-Imidazo[4,5-d]pyrimidine, 7H-Imidazo[4,5-d]pyrimidine, 7H-Purine-1, Purine, 98%, Imidazo[4,5-d]pyrimidine

Molecular formula
C5H4N4
Empirical formula
C5H4N4
Molecular weight
120.11 g/mol
Exact mass
120.04360
CAS number
120-73-0
PubChem CID
1044
Canonical SMILES
C1=C2C(=NC=N1)N=CN2
Isomeric SMILES
C1=C2C(=NC=N1)N=CN2
InChI
InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
InChIKey
KDCGOANMDULRCW-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Calculated

Heavy atoms
9
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
1
H-bond acceptors
3
Rotatable bonds
0
TPSA (Ų)
54.5
Formal charge
0
XLogP3
-0.4 PubChem
Complexity
105 PubChem
Stereocenters
None
Double-bond geometry
None specified
Point group
Cs of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C50.00%
  • H3.36%
  • N46.65%

Isotope pattern

100%120.0446.9%121.046122.047

Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.

Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.

Predicted

log P
0.35 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.55 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.76 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 120.11
  • log P ≤ 5 (Crippen): 0.35
  • H-bond donors ≤ 5: 1
  • H-bond acceptors ≤ 10: 3

Passes all four rules.

¹³C NMR shifts, predicted

Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.

Safety

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: Specs, Debye Scientific Co., Ltd, Thermo Fisher Scientific.

Always read the supplier’s safety data sheet before working with it.

Spectra

Experimental spectra held by these sources; each link opens the source's own record.

Literature

Reading PubChem, OpenAlex and GSRS…

Bioactivity

Reading ChEMBL…

References

  1. [1]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  2. [2]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  3. [3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  6. [6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  8. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  9. ·Literature on PubChem

Data last updated 2026-10-14.